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unige:26041 
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Computational study of ethene hydroarylation at [Ir(κ2-OAc)(PMe3)Cp]+ |
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| Published in | Dalton Transactions. 2010, vol. 39, no. 43, p. 10520-10527 | |
| Abstract | Density functional theory calculations have been employed to model ethene hydroarylation using an [Ir(κ2-OAc)(PMe3)Cp]+ catalyst, 1. The reaction proceeds via: (i) an acetate-assisted C–H activation of benzene via an AMLA-6 transition state; (ii) rate-limiting insertion of ethene into the Ir–Ph bond; and (iii) protonolysis of the β-phenylethyl species by HOAc. A range of competing processes are assessed, the most important of which are the C–H activation of ethene at 1 and trapping of the β-phenylethyl intermediate with ethene. The former process gives rise to Ir–vinyl species which can then access further ethene insertion to give stable allyl by-products. A comparison with other ethene hydroarylation catalysts reported in the literature is presented. | |
| Identifiers | DOI: 10.1039/c0dt00409j | |
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Article (Published version) (535 Kb) - Free access Other version: http://xlink.rsc.org/?DOI=c0dt00409j |
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| Citation (ISO format) | DAVIES, David L., MACGREGOR, Stuart A., POBLADOR BAHAMONDE, Amalia Isabel. Computational study of ethene hydroarylation at [Ir(κ2-OAc)(PMe3)Cp]+. In: Dalton Transactions, 2010, vol. 39, n° 43, p. 10520-10527. https://archive-ouverte.unige.ch/unige:26041 |
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